Type: Neutral
Formula: C23H24N4O4
SMILES: |
o1nc(nc1C1N(CCC1)C(=O)Nc1ccc(cc1)C(OCC)=O)-c1cc(ccc1)C |
InChI: |
InChI=1/C23H24N4O4/c1-3-30-22(28)16-9-11-18(12-10-16)24-23(29)27-13-5-8-19(27)21-25-20(26-31-21)17-7-4-6-15(2)14-17/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H,24,29)/t19-/m1/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 420.469 g/mol | logS: -6.62419 | SlogP: 4.68622 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.058209 | Sterimol/B1: 3.21382 | Sterimol/B2: 4.57001 | Sterimol/B3: 4.78157 |
Sterimol/B4: 9.85133 | Sterimol/L: 18.8665 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 740.865 | Positive charged surface: 476.229 | Negative charged surface: 264.636 | Volume: 397.875 |
Hydrophobic surface: 615.204 | Hydrophilic surface: 125.661 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 1 | | | |
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Drug- and Lead-like Properties | | | |
Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | |
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Ions/Tautomers related molecules: no related molecules available. | | | |